van der Waals forces in density functional theory: a review of the vdW-DF method

Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

doi:10.1088/0034-4885/78/6/066501

Title: van der Waals forces in density functional theory: a review of the vdW-DF method

Journal Article · Fri May 15 00:00:00 EDT 2015 · Reports on Progress in Physics

DOI:https://doi.org/10.1088/0034-4885/78/6/066501· OSTI ID:1185492

Berland, Kristian ^[1]; Cooper, Valentino R. ^[2]; Lee, Kyuho ^[3]; Schröder, Elsebeth ^[4]; Thonhauser, T. ^[5]; Hyldgaard, Per ^[4]; Lundqvist, Bengt I. ^[4]

Univ. of Oslo (Norway); Chalmers Univ. of Technology, Goteborg (Sweden)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Chalmers Univ. of Technology, Goteborg (Sweden)
Wake Forest Univ., Winston-Salem, NC (United States)

We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: DE-AC05-00OR22725; FG02-12ER16362; DMR-1145968; VR-2011-4052; VR-2010-4149; CSD; MSED

OSTI ID:: 1185492

Alternate ID(s):: OSTI ID: 1238887

Journal Information:: Reports on Progress in Physics, Vol. 78, Issue 6; ISSN 0034-4885

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 537 works

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